2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid

C42H43F3N6O5S — CID 175422532

About 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 175422532) has the molecular formula C42H43F3N6O5S and a molecular weight of 800.90 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 175422532
• Molecular Formula: C42H43F3N6O5S
• Molecular Weight: 800.90 g/mol
• Exact Mass: 800.30
• IUPAC Name: 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1CC(c2ccc(C(=O)N3CCC(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)(c4nc(-c5ccccc5)cs4)CC3)cc2)CCN1C(=O)O
• InChI: InChI=1S/C42H43F3N6O5S/c1-40(2,3)33-23-29(16-19-51(33)39(54)55)26-12-14-28(15-13-26)36(53)50-20-17-41(18-21-50,38-47-32(24-57-38)27-8-5-4-6-9-27)25-46-35(52)31-11-7-10-30(22-31)34-48-37(56-49-34)42(43,44)45/h4-15,22,24,29,33H,16-21,23,25H2,1-3H3,(H,46,52)(H,54,55)
• InChIKey: QKBJTGMFFRGQFV-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 141.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.90
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid (CID 175422532) is 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(c2ccc(C(=O)N3CCC(CNC(=O)c4cccc(-c5noc(C(F)(F)F)n5)c4)(c4nc(-c5ccccc5)cs4)CC3)cc2)CCN1C(=O)O.

What is the InChIKey of 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid?

The InChIKey is QKBJTGMFFRGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F3N6O5S/c1-40(2,3)33-23-29(16-19-51(33)39(54)55)26-12-14-28(15-13-26)36(53)50-20-17-41(18-21-50,38-47-32(24-57-38)27-8-5-4-6-9-27)25-46-35(52)31-11-7-10-30(22-31)34-48-37(56-49-34)42(43,44)45/h4-15,22,24,29,33H,16-21,23,25H2,1-3H3,(H,46,52)(H,54,55).

What are the key properties of 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid?

2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 800.90 g/mol, XLogP of 8.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[4-[4-(4-phenyl-1,3-thiazol-2-yl)-4-[[[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175422532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).